1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide

C22H22N4O4 — CID 144792839

IUPAC1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide
SMILESCCN(C)C(=O)C(O)C#Cc1cccc(-n2nc(C(N)=O)c3cc(CO)ccc32)c1
InChIInChI=1S/C22H22N4O4/c1-3-25(2)22(30)19(28)10-8-14-5-4-6-16(11-14)26-18-9-7-15(13-27)12-17(18)20(24-26)21(23)29/h4-7,9,11-12,19,27-28H,3,13H2,1-2H3,(H2,23,29)
InChIKeyXDYYARSITJVYIL-UHFFFAOYSA-N
MW406.44 g/mol
LogP0.81
Rot. Bonds5

About 1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide

1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide (PubChem CID 144792839) has the molecular formula C22H22N4O4 and a molecular weight of 406.44 g/mol. Its IUPAC name is 1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide.

Molecular Properties

Compound Name1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide
PubChem CID144792839
Molecular FormulaC22H22N4O4
Molecular Weight406.44 g/mol
Exact Mass406.16
IUPAC Name1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide
SMILESCCN(C)C(=O)C(O)C#Cc1cccc(-n2nc(C(N)=O)c3cc(CO)ccc32)c1
InChIInChI=1S/C22H22N4O4/c1-3-25(2)22(30)19(28)10-8-14-5-4-6-16(11-14)26-18-9-7-15(13-27)12-17(18)20(24-26)21(23)29/h4-7,9,11-12,19,27-28H,3,13H2,1-2H3,(H2,23,29)
InChIKeyXDYYARSITJVYIL-UHFFFAOYSA-N
XLogP0.81
TPSA121.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-5-[(1S)-1-hydroxyethyl]indazole-3-carboxamide
CID 126724950
1-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]imidazo[1,5-a]pyridine-3-carboxamide
CID 144793006
2-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-6-[methoxy(methyl)amino]pyrimidine-4-carboxamide
CID 144793574
1-[3-[2-(2-oxocyclopentyl)ethynyl]phenyl]indazole-3-carboxamide
CID 144793521
(5S)-1-[3-[4-[acetyl(methyl)amino]but-1-ynyl]phenyl]-5-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 144793094
1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-6-methoxypyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 144792770
6-fluoro-1-[3-[6-[formyl(methyl)amino]-3-hydroxy-3-methylhex-1-ynyl]phenyl]indazole-3-carboxamide
CID 123217711
ethyl 4-chloro-6-[3-[(3R)-4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]pyridine-2-carboxylate
CID 130268166
5-[[butanoyl(methyl)amino]methyl]-1-[4-[2-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]indazole-3-carboxamide
CID 144793035
1-[3-[(3R)-5-(dimethylamino)-3-formyl-3-hydroxypent-1-ynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 129159760
1-(3-ethynylphenyl)-5-methoxypyrazolo[3,4-c]pyridazine-3-carboxamide
CID 123403814
(4R)-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxypent-1-ynyl]phenyl]-4-hydroxy-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 144793153

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide?
The IUPAC name of 1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide (CID 144792839) is 1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide.
What is the SMILES notation for 1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide?
The canonical SMILES for 1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide is CCN(C)C(=O)C(O)C#Cc1cccc(-n2nc(C(N)=O)c3cc(CO)ccc32)c1.
What is the InChIKey of 1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide?
The InChIKey is XDYYARSITJVYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4/c1-3-25(2)22(30)19(28)10-8-14-5-4-6-16(11-14)26-18-9-7-15(13-27)12-17(18)20(24-26)21(23)29/h4-7,9,11-12,19,27-28H,3,13H2,1-2H3,(H2,23,29).
What are the key properties of 1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide?
1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide has a molecular weight of 406.44 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[ethyl(methyl)amino]-3-hydroxy-4-oxobut-1-ynyl]phenyl]-5-(hydroxymethyl)indazole-3-carboxamide is sourced from PubChem (CID 144792839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).